[
  {
    "molid": "mol15332",
    "smiles": "FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.531796455383301,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -7.192307949066162,
        "relative_population": 0.984449522719969
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 5.419857501983643,
        "relative_population": 0.30945381202396205
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 5.129268169403076,
        "relative_population": 0.413806378397896
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 5.538519382476807,
        "relative_population": 0.2748284174312804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]